1-ethyl-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-methylpiperidine-3-carboxamide

• ChemBase ID: 659293
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: C1(C(=O)NCc2nc(nc(c2)O)C)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H24N4O2/c1-4-19-7-5-6-15(3,10-19)14(21)16-9-12-8-13(20)18-11(2)17-12/h8H,4-7,9-10H2,1-3H3,(H,16,21)(H,17,18,20)
• InChIKey: KMNIRWAMZUKJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-methylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-methylpiperidine-3-carboxamide
• Synonyms: 1-ethyl-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.006253
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9501534
• LogD (pH = 7.4): -0.6801004
• Log P: 1.5800519
• Molar Refractivity: 81.858 cm^3
• Polarizability: 31.341047 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.6
• LOG S: -2.13
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4